Chris-Kriton Skylaris

11 papers A 1Journal 10
YearRankTypeTitle / Venue / Authors
2023 J jnl
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.
J. Chem. Inf. Model.
João Morado, Paul N. Mortenson, J. Willem M. Nissink, Jonathan W. Essex, Chris-Kriton Skylaris
2022 J jnl
Materials and Molecular Modeling at the Exascale.
Comput. Sci. Eng.
Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew B. Watkins, Dario Alfè, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai, Scott M. Woodley
2021 J jnl
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.
J. Chem. Inf. Model.
João Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex, Chris-Kriton Skylaris
2020 J jnl
Corrigendum to "Total-energy calculations on a real space grid with localised functions and a plane-wave basis" [Comput. Phys. Comm. 147/3 (2002) 788-802].
Comput. Phys. Commun.
Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Mike C. Payne
2020 J jnl
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
J. Chem. Inf. Model.
Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex
2015 A conf
Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL.
IPDPS
Doru-Thom Popovici, Francis P. Russell, Karl A. Wilkinson, Chris-Kriton Skylaris, Paul H. J. Kelly, Franz Franchetti
2015 J jnl
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code.
Comput. Phys. Commun.
Francis P. Russell, Karl A. Wilkinson, Paul H. J. Kelly, Chris-Kriton Skylaris
2013 J jnl
Natural bond orbital analysis in the ONETEP code: Applications to large protein systems.
J. Comput. Chem.
Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris
2013 J jnl
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations.
J. Comput. Chem.
Karl A. Wilkinson, Chris-Kriton Skylaris
2011 J jnl
Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity.
PLoS Comput. Biol.
Daniel J. Cole, Eeson Rajendra, Meredith Roberts-Thomson, Bryn Hardwick, Grahame J. McKenzie, Mike C. Payne, Ashok R. Venkitaraman, Chris-Kriton Skylaris
2009 J jnl
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP.
Comput. Phys. Commun.
Nicholas D. M. Hine, Peter D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris, Mike C. Payne